1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

C22H29IN4O — CID 110995466

IUPAC1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C22H28N4O.HI/c1-3-23-22(26-14-17-8-10-18(11-9-17)16-27-2)24-13-12-19-15-25-21-7-5-4-6-20(19)21;/h4-11,15,25H,3,12-14,16H2,1-2H3,(H2,23,24,26);1H
InChIKeyLXVDQDSYVJJPRW-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.23
Rot. Bonds8

About 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110995466) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110995466
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C22H28N4O.HI/c1-3-23-22(26-14-17-8-10-18(11-9-17)16-27-2)24-13-12-19-15-25-21-7-5-4-6-20(19)21;/h4-11,15,25H,3,12-14,16H2,1-2H3,(H2,23,24,26);1H
InChIKeyLXVDQDSYVJJPRW-UHFFFAOYSA-N
XLogP4.23
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110996502
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111791088
N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995213
4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 110995217
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 110995650
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995225
N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995951
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111791041
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111537418
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111826716
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111973459

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 110995466) is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COC)cc1)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LXVDQDSYVJJPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-3-23-22(26-14-17-8-10-18(11-9-17)16-27-2)24-13-12-19-15-25-21-7-5-4-6-20(19)21;/h4-11,15,25H,3,12-14,16H2,1-2H3,(H2,23,24,26);1H.
What are the key properties of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110995466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).